3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid

C39H32F6N2O13S2 — CID 58856752

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid (PubChem CID 58856752) has the molecular formula C39H32F6N2O13S2 and a molecular weight of 914.81 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid
• PubChem CID: 58856752
• Molecular Formula: C39H32F6N2O13S2
• Molecular Weight: 914.81 g/mol
• Exact Mass: 914.13
• IUPAC Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid
• SMILES: Cc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(OCCCSOOO)c2)(C(F)(F)F)C(F)(F)F)cc1OCCCS(=O)(=O)O
• InChI: InChI=1S/C39H32F6N2O13S2/c1-21-5-6-22(17-31(21)56-14-4-16-62(53,54)55)37(38(40,41)42,39(43,44)45)23-7-12-30(32(18-23)57-13-3-15-61-60-59-52)47-35(50)27-11-9-25(20-29(27)36(47)51)58-24-8-10-26-28(19-24)34(49)46(2)33(26)48/h5-12,17-20,52H,3-4,13-16H2,1-2H3,(H,53,54,55)
• InChIKey: SSGPBYVOQQRVBA-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 195.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.81
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid (CID 58856752) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid is Cc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(OCCCSOOO)c2)(C(F)(F)F)C(F)(F)F)cc1OCCCS(=O)(=O)O.

What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?

The InChIKey is SSGPBYVOQQRVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F6N2O13S2/c1-21-5-6-22(17-31(21)56-14-4-16-62(53,54)55)37(38(40,41)42,39(43,44)45)23-7-12-30(32(18-23)57-13-3-15-61-60-59-52)47-35(50)27-11-9-25(20-29(27)36(47)51)58-24-8-10-26-28(19-24)34(49)46(2)33(26)48/h5-12,17-20,52H,3-4,13-16H2,1-2H3,(H,53,54,55).

What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid has a molecular weight of 914.81 g/mol, XLogP of 7.72, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58856752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).